Compound Detail

CHEMBL487129

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CN(C)CCNc1ccc2c(c1)c(=O)n(CCN(C)C)c1c3cc4c(cc3ncc21)OCO4

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL487129
Phase	Preclinical
Structure Type	MOL
InChI Key	APIQRTRDOJMIQH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.5

MW (Da)

2.97

ALogP

HBA

HBD

71.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	7.4	7.4	40.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.3	6.7367	50.0	3
RPMI-8226 CHEMBL614882	IC50	6.92	6.92	120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	40.0	nM	7.4	Cytotoxicity against mouse P388 cells by MTT method	19012996
NON-PROTEIN TARGET	IC50	=	50.0	nM	7.3	Cytotoxicity against human KB3-1 cells by MTT method	19012996
RPMI-8226	IC50	=	120.0	nM	6.92	Cytotoxicity against human RPMI8226 cells by MTT method	19012996
NON-PROTEIN TARGET	IC50	=	300.0	nM	6.52	Cytotoxicity against multidrug resistant human KBH5.0 cells overexpressing BCRP ...	19012996
NON-PROTEIN TARGET	IC50	=	410.0	nM	6.39	Cytotoxicity against multidrug resistant human KBV1 cells overexpressing MDR1 by...	19012996

PubMed	DOI	Target Context	# Activities
19012996	10.1016/j.ejmech.2008.09.048	NON-PROTEIN TARGET	3
19012996	10.1016/j.ejmech.2008.09.048	P388	1
19012996	10.1016/j.ejmech.2008.09.048	RPMI-8226	1
19012996	10.1016/j.ejmech.2008.09.048	Unchecked	1

Data from ChEMBL 36 via Core Engine